vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 12:57:42 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.210 0.528 0.319- 31 1.11 32 1.11 8 1.86 7 1.88 2 0.262 0.397 0.270- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 38 1.10 37 1.10 8 1.88 4 0.650 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.89 5 0.554 0.580 0.497- 55 1.10 56 1.10 57 1.11 12 1.87 6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.264 0.490 0.276- 17 1.66 18 1.66 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.88 9 0.355 0.540 0.353- 43 1.49 42 1.50 18 1.65 25 1.75 10 0.445 0.475 0.352- 45 1.48 44 1.53 27 1.74 25 1.75 11 0.370 0.422 0.478- 47 1.48 46 1.49 26 1.72 25 1.77 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.648 0.725 0.449- 24 1.66 23 1.67 4 1.86 6 1.87 14 0.641 0.421 0.443- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.576 0.321 0.372- 65 1.48 66 1.48 30 1.74 28 1.76 16 0.571 0.366 0.567- 67 1.50 68 1.50 29 1.70 28 1.75 17 0.277 0.524 0.179- 33 0.98 7 1.66 18 0.304 0.511 0.348- 9 1.65 7 1.66 19 0.188 0.562 0.143- 40 0.96 8 1.68 20 0.128 0.597 0.264- 41 0.96 8 1.67 21 0.608 0.582 0.337- 54 0.99 12 1.66 22 0.631 0.500 0.471- 12 1.65 14 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.67 24 0.695 0.766 0.464- 62 0.99 13 1.66 25 0.390 0.477 0.394- 10 1.75 9 1.75 11 1.77 26 0.341 0.461 0.562- 49 1.01 48 1.02 11 1.72 27 0.467 0.555 0.359- 51 1.01 50 1.04 10 1.74 28 0.595 0.370 0.461- 14 1.73 16 1.75 15 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.03 16 1.70 30 0.611 0.257 0.335- 72 1.01 71 1.02 15 1.74 31 0.199 0.499 0.377- 1 1.11 32 0.218 0.579 0.342- 1 1.11 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.336- 2 1.10 35 0.294 0.378 0.243- 2 1.10 36 0.236 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.155 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.96 41 0.100 0.585 0.290- 20 0.96 42 0.372 0.560 0.262- 9 1.50 43 0.355 0.599 0.414- 9 1.49 44 0.470 0.423 0.407- 10 1.53 45 0.446 0.457 0.256- 10 1.48 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.48 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.01 50 0.490 0.571 0.312- 27 1.04 51 0.471 0.578 0.418- 27 1.01 52 0.647 0.640 0.568- 4 1.10 53 0.684 0.620 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.99 55 0.554 0.571 0.569- 5 1.10 56 0.531 0.543 0.467- 5 1.10 57 0.539 0.630 0.485- 5 1.11 58 0.599 0.825 0.464- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.695 0.802 0.510- 24 0.99 63 0.652 0.416 0.346- 14 1.49 64 0.680 0.401 0.497- 14 1.49 65 0.534 0.289 0.405- 15 1.48 66 0.568 0.363 0.293- 15 1.48 67 0.533 0.416 0.573- 16 1.50 68 0.554 0.296 0.579- 16 1.50 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.667- 29 1.03 71 0.635 0.269 0.290- 30 1.02 72 0.620 0.220 0.376- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.210409970 0.527692980 0.318526840 0.262369000 0.397246750 0.269699000 0.132090590 0.456518720 0.219691780 0.650090140 0.638697660 0.494414260 0.553564860 0.580196170 0.496672750 0.600017860 0.775142940 0.493985460 0.263998600 0.490347640 0.276207940 0.163768260 0.536251000 0.237588240 0.355396840 0.540012240 0.352504640 0.444520570 0.475065950 0.352295920 0.369944050 0.422387500 0.478035080 0.610589260 0.574096230 0.446655270 0.647578680 0.725113180 0.448944630 0.640845260 0.421175450 0.442502970 0.575564660 0.320551220 0.372347460 0.570902860 0.366364690 0.567215240 0.277060120 0.523925530 0.178797450 0.303839470 0.510899060 0.347733730 0.188045050 0.562322260 0.143023640 0.128108050 0.597089670 0.264481180 0.607969850 0.582389180 0.336724620 0.630543110 0.499516680 0.470763610 0.643199180 0.713907130 0.339001200 0.694931250 0.766416830 0.464421710 0.390152760 0.476749930 0.394070780 0.341047740 0.461048350 0.562249640 0.466901850 0.555136300 0.358792330 0.595300280 0.369737690 0.461025230 0.605570660 0.384845020 0.653731030 0.610716020 0.257497630 0.335087980 0.198788470 0.499038850 0.377100570 0.218302160 0.578723160 0.342440240 0.251346520 0.543718930 0.147912450 0.257214040 0.374625750 0.335686690 0.294128790 0.378422840 0.243049070 0.235620830 0.380409810 0.225083270 0.105516620 0.462587900 0.169470290 0.116574310 0.438754370 0.282010990 0.154637790 0.416748150 0.196089520 0.169756180 0.585126430 0.100188260 0.100063660 0.585004960 0.290480370 0.371928390 0.560198970 0.261890150 0.354748390 0.598697720 0.413919500 0.469612370 0.422610310 0.406562810 0.446419410 0.457306580 0.256371830 0.338656950 0.373541120 0.437041930 0.409528570 0.388902430 0.515996080 0.309250990 0.476823780 0.551322750 0.357237260 0.490715560 0.606211070 0.490036750 0.571011030 0.311580500 0.471369260 0.578251950 0.417818960 0.646558110 0.640258990 0.567677530 0.683994200 0.619615430 0.481834550 0.620150250 0.625189430 0.315221040 0.554310390 0.570685150 0.568764840 0.530985620 0.542875860 0.467046010 0.538636880 0.630176420 0.485333380 0.599221240 0.825466220 0.464315820 0.601968480 0.780658310 0.567101900 0.568045200 0.750731410 0.478571610 0.651176740 0.751452810 0.300880280 0.695455220 0.801793250 0.510164640 0.652269620 0.416498830 0.346176740 0.679825150 0.400694510 0.497352720 0.534093130 0.288571070 0.405193110 0.567585550 0.363229740 0.292997000 0.533232270 0.415539590 0.573426030 0.553583820 0.296448100 0.578972560 0.612457940 0.433318070 0.669360550 0.632965730 0.355985320 0.667491080 0.635313580 0.268740150 0.290447530 0.620074170 0.219812130 0.376060280 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21040997 0.52769298 0.31852684 0.26236900 0.39724675 0.26969900 0.13209059 0.45651872 0.21969178 0.65009014 0.63869766 0.49441426 0.55356486 0.58019617 0.49667275 0.60001786 0.77514294 0.49398546 0.26399860 0.49034764 0.27620794 0.16376826 0.53625100 0.23758824 0.35539684 0.54001224 0.35250464 0.44452057 0.47506595 0.35229592 0.36994405 0.42238750 0.47803508 0.61058926 0.57409623 0.44665527 0.64757868 0.72511318 0.44894463 0.64084526 0.42117545 0.44250297 0.57556466 0.32055122 0.37234746 0.57090286 0.36636469 0.56721524 0.27706012 0.52392553 0.17879745 0.30383947 0.51089906 0.34773373 0.18804505 0.56232226 0.14302364 0.12810805 0.59708967 0.26448118 0.60796985 0.58238918 0.33672462 0.63054311 0.49951668 0.47076361 0.64319918 0.71390713 0.33900120 0.69493125 0.76641683 0.46442171 0.39015276 0.47674993 0.39407078 0.34104774 0.46104835 0.56224964 0.46690185 0.55513630 0.35879233 0.59530028 0.36973769 0.46102523 0.60557066 0.38484502 0.65373103 0.61071602 0.25749763 0.33508798 0.19878847 0.49903885 0.37710057 0.21830216 0.57872316 0.34244024 0.25134652 0.54371893 0.14791245 0.25721404 0.37462575 0.33568669 0.29412879 0.37842284 0.24304907 0.23562083 0.38040981 0.22508327 0.10551662 0.46258790 0.16947029 0.11657431 0.43875437 0.28201099 0.15463779 0.41674815 0.19608952 0.16975618 0.58512643 0.10018826 0.10006366 0.58500496 0.29048037 0.37192839 0.56019897 0.26189015 0.35474839 0.59869772 0.41391950 0.46961237 0.42261031 0.40656281 0.44641941 0.45730658 0.25637183 0.33865695 0.37354112 0.43704193 0.40952857 0.38890243 0.51599608 0.30925099 0.47682378 0.55132275 0.35723726 0.49071556 0.60621107 0.49003675 0.57101103 0.31158050 0.47136926 0.57825195 0.41781896 0.64655811 0.64025899 0.56767753 0.68399420 0.61961543 0.48183455 0.62015025 0.62518943 0.31522104 0.55431039 0.57068515 0.56876484 0.53098562 0.54287586 0.46704601 0.53863688 0.63017642 0.48533338 0.59922124 0.82546622 0.46431582 0.60196848 0.78065831 0.56710190 0.56804520 0.75073141 0.47857161 0.65117674 0.75145281 0.30088028 0.69545522 0.80179325 0.51016464 0.65226962 0.41649883 0.34617674 0.67982515 0.40069451 0.49735272 0.53409313 0.28857107 0.40519311 0.56758555 0.36322974 0.29299700 0.53323227 0.41553959 0.57342603 0.55358382 0.29644810 0.57897256 0.61245794 0.43331807 0.66936055 0.63296573 0.35598532 0.66749108 0.63531358 0.26874015 0.29044753 0.62007417 0.21981213 0.37606028 position of ions in cartesian coordinates (Angst): 6.31229910 10.55385960 4.77790260 7.87107000 7.94493500 4.04548500 3.96271770 9.13037440 3.29537670 19.50270420 12.77395320 7.41621390 16.60694580 11.60392340 7.45009125 18.00053580 15.50285880 7.40978190 7.91995800 9.80695280 4.14311910 4.91304780 10.72502000 3.56382360 10.66190520 10.80024480 5.28756960 13.33561710 9.50131900 5.28443880 11.09832150 8.44775000 7.17052620 18.31767780 11.48192460 6.69982905 19.42736040 14.50226360 6.73416945 19.22535780 8.42350900 6.63754455 17.26693980 6.41102440 5.58521190 17.12708580 7.32729380 8.50822860 8.31180360 10.47851060 2.68196175 9.11518410 10.21798120 5.21600595 5.64135150 11.24644520 2.14535460 3.84324150 11.94179340 3.96721770 18.23909550 11.64778360 5.05086930 18.91629330 9.99033360 7.06145415 19.29597540 14.27814260 5.08501800 20.84793750 15.32833660 6.96632565 11.70458280 9.53499860 5.91106170 10.23143220 9.22096700 8.43374460 14.00705550 11.10272600 5.38188495 17.85900840 7.39475380 6.91537845 18.16711980 7.69690040 9.80596545 18.32148060 5.14995260 5.02631970 5.96365410 9.98077700 5.65650855 6.54906480 11.57446320 5.13660360 7.54039560 10.87437860 2.21868675 7.71642120 7.49251500 5.03530035 8.82386370 7.56845680 3.64573605 7.06862490 7.60819620 3.37624905 3.16549860 9.25175800 2.54205435 3.49722930 8.77508740 4.23016485 4.63913370 8.33496300 2.94134280 5.09268540 11.70252860 1.50282390 3.00190980 11.70009920 4.35720555 11.15785170 11.20397940 3.92835225 10.64245170 11.97395440 6.20879250 14.08837110 8.45220620 6.09844215 13.39258230 9.14613160 3.84557745 10.15970850 7.47082240 6.55562895 12.28585710 7.77804860 7.73994120 9.27752970 9.53647560 8.26984125 10.71711780 9.81431120 9.09316605 14.70110250 11.42022060 4.67370750 14.14107780 11.56503900 6.26728440 19.39674330 12.80517980 8.51516295 20.51982600 12.39230860 7.22751825 18.60450750 12.50378860 4.72831560 16.62931170 11.41370300 8.53147260 15.92956860 10.85751720 7.00569015 16.15910640 12.60352840 7.28000070 17.97663720 16.50932440 6.96473730 18.05905440 15.61316620 8.50652850 17.04135600 15.01462820 7.17857415 19.53530220 15.02905620 4.51320420 20.86365660 16.03586500 7.65246960 19.56808860 8.32997660 5.19265110 20.39475450 8.01389020 7.46029080 16.02279390 5.77142140 6.07789665 17.02756650 7.26459480 4.39495500 15.99696810 8.31079180 8.60139045 16.60751460 5.92896200 8.68458840 18.37373820 8.66636140 10.04040825 18.98897190 7.11970640 10.01236620 19.05940740 5.37480300 4.35671295 18.60222510 4.39624260 5.64090420 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1429 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447985E+04 (-0.4418955E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -19914.62531674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81045397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00886597 eigenvalues EBANDS = -1101.43870610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.98520392 eV energy without entropy = 1447.97633795 energy(sigma->0) = 1447.98224860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1222817E+04 (-0.1148343E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -19914.62531674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81045397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05873751 eigenvalues EBANDS = -2324.30595778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.16782378 eV energy without entropy = 225.10908627 energy(sigma->0) = 225.14824461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872311E+03 (-0.5839839E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -19914.62531674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81045397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02398506 eigenvalues EBANDS = -2911.50230720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.06327809 eV energy without entropy = -362.08726315 energy(sigma->0) = -362.07127311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7104561E+02 (-0.7079279E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -19914.62531674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81045397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04030269 eigenvalues EBANDS = -2982.56423075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.10888401 eV energy without entropy = -433.14918670 energy(sigma->0) = -433.12231824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1598727E+01 (-0.1596021E+01) number of electron 184.0000089 magnetization augmentation part 8.2781247 magnetization Broyden mixing: rms(total) = 0.42527E+01 rms(broyden)= 0.42502E+01 rms(prec ) = 0.44125E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -19914.62531674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81045397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04039862 eigenvalues EBANDS = -2984.16305397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.70761130 eV energy without entropy = -434.74800992 energy(sigma->0) = -434.72107751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4576723E+02 (-0.1474067E+02) number of electron 184.0000071 magnetization augmentation part 6.3889308 magnetization Broyden mixing: rms(total) = 0.20771E+01 rms(broyden)= 0.20763E+01 rms(prec ) = 0.21156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20342.48545827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04960360 PAW double counting = 10108.01961408 -9962.51506757 entropy T*S EENTRO = 0.04724604 eigenvalues EBANDS = -2530.67798170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.94038360 eV energy without entropy = -388.98762963 energy(sigma->0) = -388.95613228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3439312E+01 (-0.1361647E+01) number of electron 184.0000068 magnetization augmentation part 6.0985996 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 1.2853 1.2853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20485.26913804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.21443386 PAW double counting = 14985.84748671 -14841.05903576 entropy T*S EENTRO = 0.02443128 eigenvalues EBANDS = -2391.88090974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50107146 eV energy without entropy = -385.52550274 energy(sigma->0) = -385.50921522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1467715E+01 (-0.1985407E+00) number of electron 184.0000069 magnetization augmentation part 6.1905564 magnetization Broyden mixing: rms(total) = 0.43286E+00 rms(broyden)= 0.43279E+00 rms(prec ) = 0.45208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 2.2843 1.0774 1.0774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20558.62042275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.17881618 PAW double counting = 17192.17771136 -17047.60218212 entropy T*S EENTRO = 0.04155171 eigenvalues EBANDS = -2320.83049138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03335676 eV energy without entropy = -384.07490848 energy(sigma->0) = -384.04720733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5309748E+00 (-0.1668946E+00) number of electron 184.0000068 magnetization augmentation part 6.1619558 magnetization Broyden mixing: rms(total) = 0.14121E+00 rms(broyden)= 0.14104E+00 rms(prec ) = 0.15995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3042 2.2772 1.1093 0.9152 0.9152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20642.51393881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40750241 PAW double counting = 18890.33191464 -18746.06280588 entropy T*S EENTRO = 0.02457203 eigenvalues EBANDS = -2240.31128662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50238201 eV energy without entropy = -383.52695404 energy(sigma->0) = -383.51057268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7088375E-01 (-0.3139502E-01) number of electron 184.0000069 magnetization augmentation part 6.1563019 magnetization Broyden mixing: rms(total) = 0.11273E+00 rms(broyden)= 0.11252E+00 rms(prec ) = 0.13022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1830 2.3074 1.0630 1.0630 0.7408 0.7408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20657.39028337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.74835788 PAW double counting = 18915.92710054 -18771.62260565 entropy T*S EENTRO = 0.03858373 eigenvalues EBANDS = -2225.75431162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43149826 eV energy without entropy = -383.47008200 energy(sigma->0) = -383.44435951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2721884E-01 (-0.3015769E-01) number of electron 184.0000068 magnetization augmentation part 6.1517169 magnetization Broyden mixing: rms(total) = 0.94713E-01 rms(broyden)= 0.94522E-01 rms(prec ) = 0.11216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 2.2578 1.3243 1.1083 1.1083 0.9087 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20666.24851016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96251567 PAW double counting = 18948.87983556 -18804.55534286 entropy T*S EENTRO = 0.03845585 eigenvalues EBANDS = -2217.10289371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40427943 eV energy without entropy = -383.44273527 energy(sigma->0) = -383.41709804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1228720E-01 (-0.3684949E-01) number of electron 184.0000068 magnetization augmentation part 6.1537259 magnetization Broyden mixing: rms(total) = 0.65054E-01 rms(broyden)= 0.64912E-01 rms(prec ) = 0.78312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 2.1727 1.7219 1.0444 1.0444 0.8299 0.8299 0.3819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20682.83921120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22760488 PAW double counting = 18941.70322938 -18797.31872120 entropy T*S EENTRO = 0.02294093 eigenvalues EBANDS = -2200.80949525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39199222 eV energy without entropy = -383.41493316 energy(sigma->0) = -383.39963920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2217761E-01 (-0.3185567E-02) number of electron 184.0000068 magnetization augmentation part 6.1513837 magnetization Broyden mixing: rms(total) = 0.69018E-01 rms(broyden)= 0.68956E-01 rms(prec ) = 0.80343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0922 2.0119 2.0119 1.0659 1.0659 0.8042 0.8042 0.5496 0.4242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20693.16520691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41198742 PAW double counting = 18932.37655118 -18787.97198639 entropy T*S EENTRO = 0.04056696 eigenvalues EBANDS = -2190.68338710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36981461 eV energy without entropy = -383.41038157 energy(sigma->0) = -383.38333693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.9464638E-02 (-0.7599444E-02) number of electron 184.0000069 magnetization augmentation part 6.1478041 magnetization Broyden mixing: rms(total) = 0.52304E-01 rms(broyden)= 0.52129E-01 rms(prec ) = 0.63707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 2.3454 2.3454 1.1401 1.1401 0.7213 0.7213 0.8777 0.8777 0.3861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20698.64159338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49235046 PAW double counting = 18918.19613788 -18773.77903905 entropy T*S EENTRO = 0.04097808 eigenvalues EBANDS = -2185.29084419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36034997 eV energy without entropy = -383.40132805 energy(sigma->0) = -383.37400933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4111880E-02 (-0.9282905E-02) number of electron 184.0000068 magnetization augmentation part 6.1481685 magnetization Broyden mixing: rms(total) = 0.54481E-01 rms(broyden)= 0.54317E-01 rms(prec ) = 0.62534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 2.6381 2.6381 0.7847 0.7847 1.1103 1.1103 0.8959 0.8959 0.4746 0.3868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20715.76312616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75344430 PAW double counting = 18908.48590141 -18764.02996981 entropy T*S EENTRO = 0.04109911 eigenvalues EBANDS = -2168.46524719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35623809 eV energy without entropy = -383.39733721 energy(sigma->0) = -383.36993780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2543278E-02 (-0.2425619E-02) number of electron 184.0000068 magnetization augmentation part 6.1461818 magnetization Broyden mixing: rms(total) = 0.37791E-01 rms(broyden)= 0.37631E-01 rms(prec ) = 0.44185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1841 3.2111 2.5368 1.0976 1.0976 1.0503 0.8682 0.8682 0.7210 0.7210 0.4120 0.4415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20725.55403506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88519630 PAW double counting = 18894.68713292 -18750.21416794 entropy T*S EENTRO = 0.03855764 eigenvalues EBANDS = -2158.81803891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35369482 eV energy without entropy = -383.39225245 energy(sigma->0) = -383.36654736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3785857E-02 (-0.1531718E-02) number of electron 184.0000069 magnetization augmentation part 6.1449617 magnetization Broyden mixing: rms(total) = 0.19951E-01 rms(broyden)= 0.19813E-01 rms(prec ) = 0.24490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2105 3.4161 2.5013 1.2042 1.2042 0.9675 0.9675 0.9903 0.9903 0.7203 0.7203 0.4219 0.4219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20733.43722355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96874713 PAW double counting = 18877.01745908 -18732.53669376 entropy T*S EENTRO = 0.03911312 eigenvalues EBANDS = -2151.03054294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35748067 eV energy without entropy = -383.39659380 energy(sigma->0) = -383.37051838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9522375E-02 (-0.4138926E-03) number of electron 184.0000068 magnetization augmentation part 6.1445854 magnetization Broyden mixing: rms(total) = 0.10511E-01 rms(broyden)= 0.10480E-01 rms(prec ) = 0.14207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 3.8958 2.5339 1.8106 1.3094 1.0641 1.0641 0.9256 0.9256 0.7161 0.7161 0.7425 0.4477 0.4135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20739.57340872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01103549 PAW double counting = 18869.45052524 -18724.96877664 entropy T*S EENTRO = 0.03894978 eigenvalues EBANDS = -2144.94698844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36700305 eV energy without entropy = -383.40595283 energy(sigma->0) = -383.37998631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1191011E-01 (-0.2832527E-03) number of electron 184.0000069 magnetization augmentation part 6.1442016 magnetization Broyden mixing: rms(total) = 0.15437E-01 rms(broyden)= 0.15408E-01 rms(prec ) = 0.17664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 4.8625 2.5332 2.3104 1.2977 0.7189 0.7189 0.9754 0.9754 1.0970 1.0970 0.8213 0.8213 0.4181 0.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20746.81849760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05081135 PAW double counting = 18859.80362695 -18715.32224383 entropy T*S EENTRO = 0.03960207 eigenvalues EBANDS = -2137.75387234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37891316 eV energy without entropy = -383.41851523 energy(sigma->0) = -383.39211385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7227007E-02 (-0.1548663E-03) number of electron 184.0000068 magnetization augmentation part 6.1440062 magnetization Broyden mixing: rms(total) = 0.83072E-02 rms(broyden)= 0.82994E-02 rms(prec ) = 0.93597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 5.5026 2.4963 2.4963 1.3453 1.1940 1.1940 0.9858 0.9858 0.7226 0.7226 0.9278 0.9278 0.6470 0.4169 0.4405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20750.91865765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06770862 PAW double counting = 18858.34692246 -18713.86369116 entropy T*S EENTRO = 0.03914376 eigenvalues EBANDS = -2133.67922642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38614017 eV energy without entropy = -383.42528393 energy(sigma->0) = -383.39918809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6091636E-02 (-0.6192099E-04) number of electron 184.0000068 magnetization augmentation part 6.1443484 magnetization Broyden mixing: rms(total) = 0.35940E-02 rms(broyden)= 0.35739E-02 rms(prec ) = 0.43161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 5.9602 2.7055 2.5111 1.3292 1.3292 1.2167 1.0599 1.0599 0.9170 0.9170 0.7217 0.7217 0.8129 0.7350 0.4172 0.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20752.37529676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06402565 PAW double counting = 18862.47702878 -18717.99281423 entropy T*S EENTRO = 0.03901180 eigenvalues EBANDS = -2132.22584728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39223180 eV energy without entropy = -383.43124361 energy(sigma->0) = -383.40523574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4149877E-02 (-0.1994262E-04) number of electron 184.0000068 magnetization augmentation part 6.1442520 magnetization Broyden mixing: rms(total) = 0.22752E-02 rms(broyden)= 0.22735E-02 rms(prec ) = 0.28538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 6.6938 2.9829 2.4134 1.6742 1.6742 0.7217 0.7217 0.9637 0.9637 1.1535 1.0347 1.0347 0.8960 0.7649 0.7649 0.4172 0.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20753.12856362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06030115 PAW double counting = 18867.06047402 -18722.57596813 entropy T*S EENTRO = 0.03900733 eigenvalues EBANDS = -2131.47329266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39638168 eV energy without entropy = -383.43538901 energy(sigma->0) = -383.40938412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3264492E-02 (-0.1717953E-04) number of electron 184.0000068 magnetization augmentation part 6.1443334 magnetization Broyden mixing: rms(total) = 0.38632E-02 rms(broyden)= 0.38567E-02 rms(prec ) = 0.42775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 7.0728 3.1818 2.3263 2.0097 2.0097 0.7217 0.7217 0.9340 0.9340 1.0573 1.0573 1.0193 1.0193 0.9276 0.8789 0.7476 0.4172 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20753.58702879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05398635 PAW double counting = 18869.94265782 -18725.45706003 entropy T*S EENTRO = 0.03899582 eigenvalues EBANDS = -2131.01285756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39964617 eV energy without entropy = -383.43864199 energy(sigma->0) = -383.41264478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1990287E-02 (-0.6882528E-05) number of electron 184.0000068 magnetization augmentation part 6.1441658 magnetization Broyden mixing: rms(total) = 0.20343E-02 rms(broyden)= 0.20279E-02 rms(prec ) = 0.23046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 7.4999 3.7673 2.2912 2.2912 1.8802 1.3669 0.7216 0.7216 1.1324 1.1324 0.9529 0.9529 1.0419 1.0419 0.8127 0.8127 0.7496 0.4172 0.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20753.79849508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05133516 PAW double counting = 18870.66397619 -18726.17823839 entropy T*S EENTRO = 0.03890161 eigenvalues EBANDS = -2130.80077618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40163646 eV energy without entropy = -383.44053807 energy(sigma->0) = -383.41460366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1604419E-02 (-0.1262350E-04) number of electron 184.0000068 magnetization augmentation part 6.1439578 magnetization Broyden mixing: rms(total) = 0.33337E-02 rms(broyden)= 0.33263E-02 rms(prec ) = 0.36592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5751 7.5116 4.0340 2.2514 2.2514 1.7494 1.7494 0.7216 0.7216 0.9549 0.9549 1.1778 1.1778 0.9817 0.9817 1.0580 0.8153 0.8153 0.7380 0.4172 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20753.93708350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04842640 PAW double counting = 18871.11080028 -18726.62521804 entropy T*S EENTRO = 0.03883699 eigenvalues EBANDS = -2130.66066323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40324088 eV energy without entropy = -383.44207787 energy(sigma->0) = -383.41618654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3919901E-03 (-0.1805439E-05) number of electron 184.0000068 magnetization augmentation part 6.1440245 magnetization Broyden mixing: rms(total) = 0.73532E-03 rms(broyden)= 0.71206E-03 rms(prec ) = 0.83211E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6146 7.9769 4.3315 2.4409 2.4409 2.0428 2.0428 0.7216 0.7216 0.9690 0.9690 1.0363 1.0363 1.0986 1.0986 1.0594 0.4172 0.4397 0.7811 0.7811 0.7503 0.7503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20753.98861898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04773391 PAW double counting = 18870.65732902 -18726.17195761 entropy T*S EENTRO = 0.03898896 eigenvalues EBANDS = -2130.60876840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40363287 eV energy without entropy = -383.44262183 energy(sigma->0) = -383.41662919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.3326689E-03 (-0.2336072E-05) number of electron 184.0000068 magnetization augmentation part 6.1441283 magnetization Broyden mixing: rms(total) = 0.16412E-02 rms(broyden)= 0.16363E-02 rms(prec ) = 0.18074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6176 8.0527 4.8056 2.5393 2.5393 1.9616 1.9616 0.7216 0.7216 1.1786 0.9867 0.9867 0.9480 0.9480 1.0626 1.0626 0.9221 0.9221 0.8346 0.8346 0.7411 0.4172 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20754.04671920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04685620 PAW double counting = 18869.99753040 -18725.51207729 entropy T*S EENTRO = 0.03903072 eigenvalues EBANDS = -2130.55024659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40396554 eV energy without entropy = -383.44299625 energy(sigma->0) = -383.41697577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1681429E-03 (-0.4618252E-06) number of electron 184.0000068 magnetization augmentation part 6.1440759 magnetization Broyden mixing: rms(total) = 0.32452E-03 rms(broyden)= 0.31791E-03 rms(prec ) = 0.38355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6375 8.3796 4.9729 2.6197 2.6197 1.8915 1.8915 1.3681 0.7216 0.7216 1.2477 1.0381 1.0381 0.9710 0.9710 1.0397 1.0397 0.9465 0.9465 0.8210 0.8210 0.7400 0.4172 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20754.04988107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04700997 PAW double counting = 18870.14905943 -18725.66369278 entropy T*S EENTRO = 0.03896157 eigenvalues EBANDS = -2130.54725103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40413368 eV energy without entropy = -383.44309525 energy(sigma->0) = -383.41712087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1492017E-03 (-0.7542447E-06) number of electron 184.0000068 magnetization augmentation part 6.1440375 magnetization Broyden mixing: rms(total) = 0.40281E-03 rms(broyden)= 0.40012E-03 rms(prec ) = 0.44153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6728 8.4619 5.6146 3.0884 2.4830 2.3056 1.7159 1.7159 0.7216 0.7216 0.9688 0.9688 0.9589 0.9589 1.1137 1.1137 1.0086 1.0086 0.9784 0.9784 0.8287 0.8287 0.7473 0.4172 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20754.07320615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04713171 PAW double counting = 18869.81960891 -18725.33425199 entropy T*S EENTRO = 0.03894483 eigenvalues EBANDS = -2130.52417043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40428288 eV energy without entropy = -383.44322771 energy(sigma->0) = -383.41726449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8862931E-04 (-0.2418201E-06) number of electron 184.0000068 magnetization augmentation part 6.1440448 magnetization Broyden mixing: rms(total) = 0.30542E-03 rms(broyden)= 0.30499E-03 rms(prec ) = 0.33612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6906 8.6322 5.7927 3.1510 2.4819 2.4819 1.7438 1.7438 0.7216 0.7216 1.0529 1.0529 1.2332 1.2332 0.9606 0.9606 1.0566 1.0566 1.1016 0.9537 0.9537 0.4172 0.4397 0.7942 0.7942 0.7346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20754.08163409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04705916 PAW double counting = 18869.49297671 -18725.00766109 entropy T*S EENTRO = 0.03896386 eigenvalues EBANDS = -2130.51573628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40437151 eV energy without entropy = -383.44333537 energy(sigma->0) = -383.41735946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3907731E-04 (-0.1839302E-06) number of electron 184.0000068 magnetization augmentation part 6.1440656 magnetization Broyden mixing: rms(total) = 0.20887E-03 rms(broyden)= 0.20834E-03 rms(prec ) = 0.22873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6877 8.6176 6.0485 3.3191 2.6643 2.3838 1.7856 1.7856 1.4485 0.7216 0.7216 1.0088 1.0088 1.1562 1.1562 0.9574 0.9574 1.0658 1.0658 0.4172 0.4397 0.9309 0.9309 0.9045 0.8200 0.8200 0.7443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20754.08550362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04683533 PAW double counting = 18869.58948499 -18725.10412230 entropy T*S EENTRO = 0.03896579 eigenvalues EBANDS = -2130.51173101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40441059 eV energy without entropy = -383.44337638 energy(sigma->0) = -383.41739919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2065882E-04 (-0.9858544E-07) number of electron 184.0000068 magnetization augmentation part 6.1440714 magnetization Broyden mixing: rms(total) = 0.25653E-03 rms(broyden)= 0.25636E-03 rms(prec ) = 0.27715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6865 8.6850 6.2011 3.5544 2.5702 2.1563 1.9354 1.9354 1.5580 1.0541 1.0541 0.7216 0.7216 1.1169 1.1169 0.9633 0.9633 0.4172 0.4397 1.0951 1.0951 0.9699 0.9699 1.0421 0.8041 0.8041 0.8481 0.7422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20754.08875834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04683360 PAW double counting = 18869.71098206 -18725.22560206 entropy T*S EENTRO = 0.03896574 eigenvalues EBANDS = -2130.50851247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40443125 eV energy without entropy = -383.44339699 energy(sigma->0) = -383.41741983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7398692E-05 (-0.3418463E-07) number of electron 184.0000068 magnetization augmentation part 6.1440714 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14394.37995463 -Hartree energ DENC = -20754.09046449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04687756 PAW double counting = 18869.72425650 -18725.23887100 entropy T*S EENTRO = 0.03895998 eigenvalues EBANDS = -2130.50685743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40443864 eV energy without entropy = -383.44339863 energy(sigma->0) = -383.41742530 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.6072 2 -57.4321 3 -57.9657 4 -57.6223 5 -57.5422 6 -58.0065 7 -93.0607 8 -93.5310 9 -93.0214 10 -92.7950 11 -92.7020 12 -93.1850 13 -93.5364 14 -93.1456 15 -92.7932 16 -92.8420 17 -79.3717 18 -79.6455 19 -80.4312 20 -80.2279 21 -79.4977 22 -79.7894 23 -80.5336 24 -80.3064 25 -71.8765 26 -72.1358 27 -72.2308 28 -71.9300 29 -72.4390 30 -72.1915 31 -41.7086 32 -41.6038 33 -43.3835 34 -41.2430 35 -41.1967 36 -41.3157 37 -41.7325 38 -41.7789 39 -41.7094 40 -44.8784 41 -44.8095 42 -39.6713 43 -39.7021 44 -39.5512 45 -39.8269 46 -39.6967 47 -39.8309 48 -42.8595 49 -42.9465 50 -42.6678 51 -43.0506 52 -41.7282 53 -41.6605 54 -43.4854 55 -41.3753 56 -41.2686 57 -41.4073 58 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-5.8241 2.00000 89 -5.5709 2.00303 90 -5.3063 2.06673 91 -5.2627 2.02213 92 -5.2198 1.90811 93 -0.8558 -0.00000 94 -0.7402 -0.00000 95 -0.4040 -0.00000 96 -0.2987 -0.00000 97 -0.1894 -0.00000 98 -0.1297 -0.00000 99 -0.0300 -0.00000 100 -0.0079 -0.00000 101 0.1600 -0.00000 102 0.2466 0.00000 103 0.2867 0.00000 104 0.3510 0.00000 105 0.3855 0.00000 106 0.4041 0.00000 107 0.5157 0.00000 108 0.5271 0.00000 109 0.5638 0.00000 110 0.6200 0.00000 111 0.6616 0.00000 112 0.6630 0.00000 113 0.6763 0.00000 114 0.7044 0.00000 115 0.7530 0.00000 116 0.7754 0.00000 117 0.8147 0.00000 118 0.8208 0.00000 119 0.8361 0.00000 120 0.8543 0.00000 121 0.9097 0.00000 122 0.9190 0.00000 123 0.9348 0.00000 124 1.0511 0.00000 125 1.0628 0.00000 126 1.0760 0.00000 127 1.0976 0.00000 128 1.1227 0.00000 129 1.1635 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.538 18.002 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.318 0.001 -0.003 8.449 -0.003 0.005 0.003 0.004 0.001 -4.315 0.001 -0.003 8.444 -0.002 -0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.437 -0.004 -0.005 8.449 -0.003 0.005 -18.668 0.005 -0.009 -0.010 -0.013 -0.003 8.444 -0.002 0.005 -18.659 0.003 0.004 0.005 0.005 -0.002 8.437 -0.009 0.003 -18.646 total augmentation occupancy for first ion, spin component: 1 7.242 -3.067 0.098 0.194 -0.036 0.014 0.030 -0.006 -3.067 1.326 -0.074 -0.154 0.037 -0.008 -0.017 0.004 0.098 -0.074 1.588 -0.001 -0.006 0.137 -0.003 0.005 0.194 -0.154 -0.001 1.584 0.001 -0.003 0.131 -0.002 -0.036 0.037 -0.006 0.001 1.602 0.005 -0.002 0.124 0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4985.52797 3976.92814 5431.91126 644.46760 -453.28470 1350.54408 Hartree 6965.31793 6119.60910 7669.16747 544.54788 -382.92267 1297.45777 E(xc) -723.63150 -723.86991 -723.72435 0.28164 -0.31438 -0.05169 Local -13942.16677-12087.26767-15067.18653 -1180.76151 814.74925 -2649.01571 n-local -65.03247 -63.75030 -63.91675 -0.08685 0.10835 -1.44207 augment 10.92744 10.28351 10.01601 -0.36056 1.44266 -0.04460 Kinetic 2745.06889 2742.05645 2719.90464 -7.71507 20.76656 3.77485 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2257686 -13.2479326 -11.0655019 0.3731398 0.5450729 1.2226367 in kB -1.9984080 -2.3583930 -1.9698774 0.0664262 0.0970337 0.2176534 external PRESSURE = -2.1088928 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.982E+02 -.314E+02 -.107E+03 -.970E+02 0.301E+02 0.104E+03 -.125E+01 0.135E+01 0.316E+01 -.465E-04 0.151E-04 0.334E-04 0.564E+02 0.183E+03 0.279E+02 -.561E+02 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-.293E+02 -.574E+02 -.559E+02 0.306E+02 0.642E+02 0.576E+02 -.140E+01 -.681E+01 -.173E+01 -.319E-04 -.280E-04 -.172E-05 -.759E+02 0.564E+02 -.453E+02 0.812E+02 -.603E+02 0.468E+02 -.558E+01 0.397E+01 -.150E+01 -.492E-04 0.497E-04 -.141E-04 -.700E+02 0.117E+02 0.649E+02 0.749E+02 -.102E+02 -.695E+02 -.504E+01 -.153E+01 0.473E+01 0.153E-03 0.972E-04 -.127E-03 -.350E+02 0.838E+02 -.331E+02 0.371E+02 -.894E+02 0.376E+02 -.195E+01 0.549E+01 -.438E+01 0.570E-04 -.110E-03 0.144E-03 ----------------------------------------------------------------------------------------------- 0.399E+02 -.598E+02 -.313E+02 0.142E-12 -.185E-12 -.554E-12 -.399E+02 0.598E+02 0.313E+02 0.532E-03 0.350E-02 -.587E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31230 10.55386 4.77790 -0.074859 0.041907 0.013622 7.87107 7.94494 4.04549 -0.001070 0.074106 0.005161 3.96272 9.13037 3.29538 0.016365 -0.024854 -0.025814 19.50270 12.77395 7.41621 -0.095236 -0.156580 -0.019327 16.60695 11.60392 7.45009 -0.061253 0.106883 -0.025480 18.00054 15.50286 7.40978 -0.049047 0.028230 0.041884 7.91996 9.80695 4.14312 0.241610 0.129334 0.123128 4.91305 10.72502 3.56382 -0.151639 0.036239 -0.072940 10.66191 10.80024 5.28757 0.080069 -0.139467 -0.081634 13.33562 9.50132 5.28444 0.160298 0.020456 0.496800 11.09832 8.44775 7.17053 0.011883 0.283349 -0.392779 18.31768 11.48192 6.69983 -0.016052 0.112042 0.003271 19.42736 14.50226 6.73417 -0.115270 -0.151908 0.199835 19.22536 8.42351 6.63754 -0.105082 0.278225 0.114894 17.26694 6.41102 5.58521 0.312628 -0.233044 -0.013611 17.12709 7.32729 8.50823 -0.640709 -0.212326 -0.374730 8.31180 10.47851 2.68196 -0.173299 -0.016090 -0.041184 9.11518 10.21798 5.21601 0.047551 0.039421 -0.053204 5.64135 11.24645 2.14535 0.298371 -0.279503 0.420138 3.84324 11.94179 3.96722 0.547966 0.118982 -0.225500 18.23910 11.64778 5.05087 0.067137 0.171178 0.046756 18.91629 9.99033 7.06145 0.059166 -0.159665 -0.029441 19.29598 14.27814 5.08502 0.042365 0.141215 -0.262533 20.84794 15.32834 6.96633 0.215490 0.692765 0.553494 11.70458 9.53500 5.91106 0.070281 -0.025096 -0.001279 10.23143 9.22097 8.43374 -0.195322 -0.188618 -0.083510 14.00706 11.10273 5.38188 0.275378 -0.195398 -1.124297 17.85901 7.39475 6.91538 0.046685 -0.011434 -0.053711 18.16712 7.69690 9.80597 0.735922 0.042457 0.485471 18.32148 5.14995 5.02632 -0.107259 0.388194 -0.220908 5.96365 9.98078 5.65651 0.015372 0.041063 -0.045679 6.54906 11.57446 5.13660 0.006856 -0.093885 -0.022170 7.54040 10.87438 2.21869 0.097180 -0.030481 0.028257 7.71642 7.49251 5.03530 -0.011431 -0.025890 0.016592 8.82386 7.56846 3.64574 0.011173 -0.015295 -0.008223 7.06862 7.60820 3.37625 -0.058088 -0.075702 -0.048636 3.16550 9.25176 2.54205 0.067699 0.002757 0.061277 3.49723 8.77509 4.23016 0.018990 0.015059 -0.044604 4.63913 8.33496 2.94134 -0.053389 0.024947 0.019000 5.09269 11.70253 1.50282 -0.301200 0.245401 -0.336689 3.00191 11.70010 4.35721 -0.479314 -0.154777 0.225838 11.15785 11.20398 3.92835 -0.073551 -0.048333 0.185042 10.64245 11.97395 6.20879 -0.031246 0.003188 -0.019612 14.08837 8.45221 6.09844 -0.237146 0.278804 -0.256312 13.39258 9.14613 3.84558 0.030460 -0.030408 -0.159142 10.15971 7.47082 6.55563 -0.041425 -0.058537 0.010596 12.28586 7.77805 7.73994 0.148157 -0.107751 0.102417 9.27753 9.53648 8.26984 0.069528 0.028932 0.055852 10.71712 9.81431 9.09317 0.038599 0.181310 0.172986 14.70110 11.42022 4.67371 -0.603553 -0.287695 0.677087 14.14108 11.56504 6.26728 0.046266 0.190909 0.284092 19.39674 12.80518 8.51516 -0.056203 0.008486 -0.034629 20.51983 12.39231 7.22752 0.079503 0.002062 -0.050582 18.60451 12.50379 4.72832 -0.065465 -0.168492 0.053284 16.62931 11.41370 8.53147 0.023980 0.059318 0.105803 15.92957 10.85752 7.00569 0.160158 0.006190 -0.013615 16.15911 12.60353 7.28000 0.126506 -0.174343 0.064866 17.97664 16.50932 6.96474 -0.019488 0.022700 0.019722 18.05905 15.61317 8.50653 0.003813 0.000416 -0.086119 17.04136 15.01463 7.17857 -0.000747 0.017634 0.012020 19.53530 15.02906 4.51320 -0.044242 -0.135352 0.073738 20.86366 16.03587 7.65247 -0.025590 -0.568255 -0.550259 19.56809 8.32998 5.19265 0.028440 -0.017345 -0.104337 20.39475 8.01389 7.46029 0.061024 -0.016679 0.040163 16.02279 5.77142 6.07790 -0.118609 -0.031443 0.048715 17.02757 7.26459 4.39495 -0.019510 0.067338 -0.067342 15.99697 8.31079 8.60139 0.112371 -0.079734 0.026944 16.60751 5.92896 8.68459 0.071268 0.144060 0.000421 18.37374 8.66636 10.04041 -0.084937 -0.015129 -0.019765 18.98897 7.11971 10.01237 -0.283663 0.104890 -0.074880 19.05941 5.37480 4.35671 -0.125485 -0.058952 0.137905 18.60223 4.39624 5.64090 0.073865 -0.161984 0.117406 ----------------------------------------------------------------------------------- total drift: 0.001027 -0.034056 -0.019519 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4044386447 eV energy without entropy= -383.4433986254 energy(sigma->0) = -383.41742530 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.175 2 0.672 1.508 0.017 2.197 3 0.671 1.501 0.017 2.189 4 0.671 1.491 0.013 2.176 5 0.673 1.502 0.017 2.192 6 0.672 1.504 0.017 2.193 7 0.668 0.959 0.331 1.958 8 0.672 0.956 0.316 1.943 9 0.676 0.954 0.262 1.892 10 0.676 0.972 0.233 1.881 11 0.680 0.984 0.235 1.900 12 0.665 0.955 0.332 1.951 13 0.673 0.967 0.325 1.964 14 0.674 0.966 0.273 1.913 15 0.679 0.980 0.234 1.893 16 0.680 0.984 0.242 1.906 17 1.244 2.946 0.010 4.201 18 1.236 2.967 0.005 4.208 19 1.241 2.959 0.010 4.210 20 1.244 2.951 0.011 4.205 21 1.244 2.944 0.010 4.198 22 1.234 2.974 0.004 4.213 23 1.242 2.953 0.010 4.205 24 1.245 2.938 0.010 4.193 25 0.973 2.187 0.006 3.166 26 0.962 2.244 0.014 3.220 27 0.962 2.227 0.013 3.202 28 0.974 2.199 0.006 3.179 29 0.964 2.238 0.014 3.216 30 0.963 2.233 0.014 3.209 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.157 0.006 0.000 0.164 41 0.158 0.006 0.000 0.165 42 0.150 0.001 0.000 0.150 43 0.152 0.001 0.000 0.153 44 0.148 0.001 0.000 0.149 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.153 0.001 0.000 0.154 48 0.160 0.004 0.000 0.165 49 0.163 0.004 0.000 0.167 50 0.154 0.004 0.000 0.158 51 0.163 0.004 0.000 0.168 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.162 0.002 0.000 0.165 56 0.160 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.150 0.005 0.000 0.156 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.160 0.004 0.000 0.165 70 0.159 0.004 0.000 0.163 71 0.160 0.004 0.000 0.164 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.09 55.74 3.02 91.85 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 680.406 User time (sec): 611.692 System time (sec): 68.714 Elapsed time (sec): 682.201 Maximum memory used (kb): 1304852. Average memory used (kb): N/A Minor page faults: 369667 Major page faults: 0 Voluntary context switches: 12379